Summary

IMPPAT Phytochemical identifier: IMPHY013649

Phytochemical name: H-D-Cys(1)-Tyr-Ile-Gln-Asn-D-Cys(1)-D-Pro-Arg-Gly-NH2

Synonymous chemical names:
polygalacturonase

External chemical identifiers:
CID:122130350

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Chemical structure information

SMILES:
CC[C@@H]([C@@H]1NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](N)CSSC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CCCN=C(N)N)C

InChI:
InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,60)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H4,48,49,50)/t21-,24+,25-,26-,27-,28-,29+,30+,34-/m0/s1

InChIKey:
OXDZADMCOWPSOC-QLXQSAPRSA-N

DeepSMILES:
CC[C@@H][C@@H]NC=O)[C@H]Ccccccc6))O))))))NC=O)[C@H]N)CSSC[C@@H]NC=O)[C@@H]NC=O)[C@@H]NC%20=O)))CCC=O)N)))))))CC=O)N))))))C=O)NCCC[C@@H]5C=O)N[C@H]C=O)NCC=O)N)))))CCCN=CN)N)))))))))))))))))))))))))))C

Functional groups:
CC(N)=O, CN, CN(C)C(C)=O, CN=C(N)N, CNC(C)=O, CSSC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CCSSCC(C(=O)N2CCCC2)NC(=O)CN1

Scaffold Graph/Node level:
OC1CNC(O)CNC(O)C(CC2CCCCC2)NC(O)CCSSCC(C(O)N2CCCC2)NC(O)CN1

Scaffold Graph level:
CC1CCC(C)CCC(C)C(CC2CCCCC2)CC(C)CCCCCC(C(C)C2CCCC2)CC(C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Oligopeptides

NP Classifier Class: Cyclic peptides

NP-Likeness score: 0.556

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Chemical structure download